Cyphenothrin_RR_CONF446_gas

Title:	Cyphenothrin_RR_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420702
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF446_gas
O	-1.055927	1.865223	1.058936
O	0.278848	1.816971	-0.736253
O	-0.631204	-3.239739	-1.602650
N	-4.281642	1.309754	1.528371
C	2.419717	2.679377	1.408583
C	2.020260	3.868610	0.589204
C	0.947567	3.012882	1.231229
C	3.021441	1.489274	0.701632
C	2.978052	2.877908	2.797936
C	2.196353	5.257683	1.054002
C	0.069770	2.184800	0.386948
C	2.685674	6.283394	0.353608
C	3.169196	6.200110	-1.062111
C	2.788365	7.648753	0.966488
C	-1.945688	0.972912	0.406336
C	-1.493620	-0.461146	0.546802
C	-3.248992	1.174716	1.044270
C	-1.277964	-1.228390	-0.585450
C	-1.293553	-1.002682	1.811172
C	-0.866399	-2.548261	-0.455515
C	-0.872701	-2.316087	1.928174
C	-0.655996	-3.096389	0.802719
C	-0.964914	-4.562771	-1.678714
C	-0.067684	-5.412373	-2.308223
C	-2.177126	-5.044194	-1.199361
C	-0.388148	-6.752839	-2.459874
C	-2.479656	-6.388362	-1.349170
C	-1.589744	-7.248392	-1.976621
H	2.111276	3.712682	-0.480001
H	0.461230	3.422676	2.109616
H	2.781507	0.562133	1.225794
H	2.684426	1.386791	-0.326644
H	4.108262	1.587961	0.686833
H	4.045194	3.100894	2.750371
H	2.497697	3.690957	3.340256
H	2.852790	1.970128	3.390157
H	1.881816	5.459040	2.073836
H	4.219950	6.493692	-1.124650
H	3.081208	5.208244	-1.499144
H	2.615713	6.893691	-1.699590
H	2.424300	7.667514	1.992631
H	3.822205	8.002215	0.970321
H	2.212073	8.379515	0.394021
H	-2.046300	1.229264	-0.653270
H	-1.416353	-0.809251	-1.574113
H	-1.468514	-0.407078	2.697820
H	-0.709460	-2.743668	2.908226
H	-0.324698	-4.121434	0.906486
H	0.868907	-5.018625	-2.680328
H	-2.881734	-4.377675	-0.718533
H	0.311674	-7.413604	-2.953968
H	-3.424195	-6.762137	-0.976646
H	-1.833977	-8.295512	-2.091939

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.349404
O1	C15	1.419077
O2	C11	1.200247
O3	C20	1.359918
O3	C23	1.366588
N4	C17	1.148458
C5	C7	1.519837
C5	C9	1.510448
C5	C8	1.509370
C5	C6	1.498407
C6	H29	1.084342
C6	C10	1.475320
C6	C7	1.514971
C7	H30	1.084444
C7	C11	1.472772
C8	H31	1.091744
C8	H33	1.091393
C8	H32	1.086938
C9	H36	1.091092
C9	H34	1.091227
C9	H35	1.088991
C10	H37	1.086066
C10	C12	1.334942
C12	C13	1.498329
C12	C14	1.500124
C13	H39	1.087446
C13	H38	1.092788
C13	H40	1.092601
C14	H41	1.088974
C14	H42	1.092600
C14	H43	1.092632
C15	C17	1.465021
C15	H44	1.094808
C15	C16	1.510172
C16	C18	1.384617
C16	C19	1.389935
C18	C20	1.388643
C18	H45	1.082720
C19	C21	1.384138
C19	H46	1.082359
C20	C22	1.388476
C21	H47	1.081654
C21	C22	1.386536
C22	H48	1.082240
C23	C24	1.386768
C23	C25	1.389606
C24	C26	1.386558
C24	H49	1.081990
C25	C27	1.385913
C25	H50	1.082550
C26	C28	1.386701
C26	H51	1.081892
C27	H52	1.081959
C27	C28	1.387548
C28	H53	1.081392

Total SCF energy

	Value	Units
Total Energy	-1210.08364154	Eh
Nuclear Repulsion	2396.84861703	Eh
Electronic Energy	-3606.93225857	Eh
One Electron Energy	-6404.64189972	Eh
Two Electron Energy	2797.70964116	Eh
Potential Energy	-2414.85768235	Eh
Kinetic Energy	1204.77404081	Eh
Virial Ratio	2.00440713
Dispersion correction	-0.024260433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15188	-26.62467	1.52721
y	25.45362	-25.86179	-0.40817
z	5.29492	-5.13001	0.16491
μ [Debye]			4.03992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08364154	Eh
Final Single Point Energy	-1210.10790197
Nuclear Repulsion	2396.84861703	Eh
Dispersion correction	-0.024260433	Eh

Report data

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